(1R,3R,4S)-N-[(S)-(3-chloro-2,6-difluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3-hydroxy-4-[(2-hydroxyacetyl)amino]cyclopentane-1-carboxamide

C22H26ClF3N2O4 — CID 170579478

IUPAC(1R,3R,4S)-N-[(S)-(3-chloro-2,6-difluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3-hydroxy-4-[(2-hydroxyacetyl)amino]cyclopentane-1-carboxamide
SMILESO=C(CO)N[C@H]1C[C@@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2F)C23CCC(F)(CC2)C3)C[C@H]1O
InChIInChI=1S/C22H26ClF3N2O4/c23-12-1-2-13(24)17(18(12)25)19(21-3-5-22(26,10-21)6-4-21)28-20(32)11-7-14(15(30)8-11)27-16(31)9-29/h1-2,11,14-15,19,29-30H,3-10H2,(H,27,31)(H,28,32)/t11-,14+,15-,19-,21?,22?/m1/s1
InChIKeyLEQQKTALTWAXGJ-BVTBFHQKSA-N
MW474.91 g/mol
LogP2.70
Rot. Bonds6

About (1R,3R,4S)-N-[(S)-(3-chloro-2,6-difluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3-hydroxy-4-[(2-hydroxyacetyl)amino]cyclopentane-1-carboxamide

(1R,3R,4S)-N-[(S)-(3-chloro-2,6-difluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3-hydroxy-4-[(2-hydroxyacetyl)amino]cyclopentane-1-carboxamide (PubChem CID 170579478) has the molecular formula C22H26ClF3N2O4 and a molecular weight of 474.91 g/mol. Its IUPAC name is (1R,3R,4S)-N-[(S)-(3-chloro-2,6-difluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3-hydroxy-4-[(2-hydroxyacetyl)amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R,3R,4S)-N-[(S)-(3-chloro-2,6-difluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3-hydroxy-4-[(2-hydroxyacetyl)amino]cyclopentane-1-carboxamide
PubChem CID170579478
Molecular FormulaC22H26ClF3N2O4
Molecular Weight474.91 g/mol
Exact Mass474.15
IUPAC Name(1R,3R,4S)-N-[(S)-(3-chloro-2,6-difluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3-hydroxy-4-[(2-hydroxyacetyl)amino]cyclopentane-1-carboxamide
SMILESO=C(CO)N[C@H]1C[C@@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2F)C23CCC(F)(CC2)C3)C[C@H]1O
InChIInChI=1S/C22H26ClF3N2O4/c23-12-1-2-13(24)17(18(12)25)19(21-3-5-22(26,10-21)6-4-21)28-20(32)11-7-14(15(30)8-11)27-16(31)9-29/h1-2,11,14-15,19,29-30H,3-10H2,(H,27,31)(H,28,32)/t11-,14+,15-,19-,21?,22?/m1/s1
InChIKeyLEQQKTALTWAXGJ-BVTBFHQKSA-N
XLogP2.70
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.91
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,4R)-4-acetamido-N-[(S)-(3-chloro-2,6-difluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide
CID 170581219
N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]pyrazine-2-carboxamide
CID 170580473
cis-(3S,4R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-(methylamino)cyclopentane-1-carboxamide
CID 170330326
(1R,3S,4R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-(methylamino)cyclopentane-1-carboxamide
CID 170330421
(1S,3S,4R)-3-acetamido-N-[(S)-(3-chloro-2,6-difluorophenyl)-[(1S,5R)-6,6-difluoro-3-methyl-3-bicyclo[3.1.0]hexanyl]methyl]-4-hydroxycyclopentane-1-carboxamide
CID 170579356
(NZ)-N-[(2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]-2-hydroxycyclopentylidene]azetidine-1-carboxamide
CID 170580820
(2S)-N-[(1S,3S)-3-acetamidocyclopentyl]-2-(3-chloro-2,6-difluorophenyl)-2-(4-fluoro-1-bicyclo[2.2.1]heptanyl)acetamide
CID 175988271
(1R)-3-acetamido-N-[(R)-1-bicyclo[2.2.1]heptanyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide
CID 170579077
(1R)-3-acetamido-N-[(S)-1-bicyclo[2.2.2]oct-3-enyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide
CID 170578622
tert-butyl N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamate
CID 170580250
(3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide
CID 170581285
N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide;N,2-dimethylprop-2-en-1-amine
CID 170580371

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-N-[(S)-(3-chloro-2,6-difluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3-hydroxy-4-[(2-hydroxyacetyl)amino]cyclopentane-1-carboxamide?
The IUPAC name of (1R,3R,4S)-N-[(S)-(3-chloro-2,6-difluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3-hydroxy-4-[(2-hydroxyacetyl)amino]cyclopentane-1-carboxamide (CID 170579478) is (1R,3R,4S)-N-[(S)-(3-chloro-2,6-difluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3-hydroxy-4-[(2-hydroxyacetyl)amino]cyclopentane-1-carboxamide.
What is the SMILES notation for (1R,3R,4S)-N-[(S)-(3-chloro-2,6-difluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3-hydroxy-4-[(2-hydroxyacetyl)amino]cyclopentane-1-carboxamide?
The canonical SMILES for (1R,3R,4S)-N-[(S)-(3-chloro-2,6-difluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3-hydroxy-4-[(2-hydroxyacetyl)amino]cyclopentane-1-carboxamide is O=C(CO)N[C@H]1C[C@@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2F)C23CCC(F)(CC2)C3)C[C@H]1O.
What is the InChIKey of (1R,3R,4S)-N-[(S)-(3-chloro-2,6-difluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3-hydroxy-4-[(2-hydroxyacetyl)amino]cyclopentane-1-carboxamide?
The InChIKey is LEQQKTALTWAXGJ-BVTBFHQKSA-N. The full InChI is InChI=1S/C22H26ClF3N2O4/c23-12-1-2-13(24)17(18(12)25)19(21-3-5-22(26,10-21)6-4-21)28-20(32)11-7-14(15(30)8-11)27-16(31)9-29/h1-2,11,14-15,19,29-30H,3-10H2,(H,27,31)(H,28,32)/t11-,14+,15-,19-,21?,22?/m1/s1.
What are the key properties of (1R,3R,4S)-N-[(S)-(3-chloro-2,6-difluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3-hydroxy-4-[(2-hydroxyacetyl)amino]cyclopentane-1-carboxamide?
(1R,3R,4S)-N-[(S)-(3-chloro-2,6-difluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3-hydroxy-4-[(2-hydroxyacetyl)amino]cyclopentane-1-carboxamide has a molecular weight of 474.91 g/mol, XLogP of 2.70, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-N-[(S)-(3-chloro-2,6-difluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3-hydroxy-4-[(2-hydroxyacetyl)amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 170579478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).