(2R,3R,4S,5R,6R)-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide

C27H27Cl2F3N4O6 — CID 163273858

IUPAC(2R,3R,4S,5R,6R)-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(c1cc(Cl)cc(Cl)c1)[C@@H]1CCC[C@H]1O
InChIInChI=1S/C27H27Cl2F3N4O6/c1-41-25-23(35-10-18(33-34-35)12-5-16(30)22(32)17(31)6-12)24(39)21(11-37)42-26(25)27(40)36(19-3-2-4-20(19)38)15-8-13(28)7-14(29)9-15/h5-10,19-21,23-26,37-39H,2-4,11H2,1H3/t19-,20-,21-,23+,24+,25-,26-/m1/s1
InChIKeyBITRQRCAMVUADK-QWMBZRJTSA-N
MW631.44 g/mol
LogP3.29
Rot. Bonds7

About (2R,3R,4S,5R,6R)-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide

(2R,3R,4S,5R,6R)-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (PubChem CID 163273858) has the molecular formula C27H27Cl2F3N4O6 and a molecular weight of 631.44 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
PubChem CID163273858
Molecular FormulaC27H27Cl2F3N4O6
Molecular Weight631.44 g/mol
Exact Mass630.13
IUPAC Name(2R,3R,4S,5R,6R)-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(c1cc(Cl)cc(Cl)c1)[C@@H]1CCC[C@H]1O
InChIInChI=1S/C27H27Cl2F3N4O6/c1-41-25-23(35-10-18(33-34-35)12-5-16(30)22(32)17(31)6-12)24(39)21(11-37)42-26(25)27(40)36(19-3-2-4-20(19)38)15-8-13(28)7-14(29)9-15/h5-10,19-21,23-26,37-39H,2-4,11H2,1H3/t19-,20-,21-,23+,24+,25-,26-/m1/s1
InChIKeyBITRQRCAMVUADK-QWMBZRJTSA-N
XLogP3.29
TPSA130.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.44
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R,6R)-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-N-(3-chloro-5-methylphenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 163273829
(2R,3R,4S,5R,6R)-N-(3-bromo-5-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 156637403
N-(3-bromo-4-fluorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 165382603
[(2R,3R,4S,5R,6R)-2-[(3,5-dichlorophenyl)-[(1S,2S)-2-hydroxycyclobutyl]carbamoyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate
CID 163273860
N-(3,5-dichlorophenyl)-5-hydroxy-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 165382706
(2R,3R,4S,5R,6R)-N-(3-bromophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 169005587
(2R,3R,4S,5R,6R)-N-(3,5-dichlorophenyl)-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 163273824
N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethoxy]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 165382657
(2R,3R,4S,5R,6R)-4-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]-N-(3-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
CID 163296613
(2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
CID 156637344
(2R,3R,4S,5R,6R)-N-(3-chloro-5-cyanophenyl)-4-[4-(4-chlorophenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
CID 169005579
(2R,3R,4S,5R,6R)-N-(3,5-dichlorophenyl)-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-[(3R,4S)-4-hydroxyoxolan-3-yl]-3-methoxyoxane-2-carboxamide
CID 164873558

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?
The IUPAC name of (2R,3R,4S,5R,6R)-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (CID 163273858) is (2R,3R,4S,5R,6R)-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide.
What is the SMILES notation for (2R,3R,4S,5R,6R)-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?
The canonical SMILES for (2R,3R,4S,5R,6R)-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide is CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(c1cc(Cl)cc(Cl)c1)[C@@H]1CCC[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?
The InChIKey is BITRQRCAMVUADK-QWMBZRJTSA-N. The full InChI is InChI=1S/C27H27Cl2F3N4O6/c1-41-25-23(35-10-18(33-34-35)12-5-16(30)22(32)17(31)6-12)24(39)21(11-37)42-26(25)27(40)36(19-3-2-4-20(19)38)15-8-13(28)7-14(29)9-15/h5-10,19-21,23-26,37-39H,2-4,11H2,1H3/t19-,20-,21-,23+,24+,25-,26-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?
(2R,3R,4S,5R,6R)-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide has a molecular weight of 631.44 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide is sourced from PubChem (CID 163273858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).