(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

C24H27Cl2F2N3O3 — CID 170580820

IUPAC(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
SMILESO=C(N[C@H](c1c(F)ccc(Cl)c1Cl)C12CCC(F)(CC1)C2)[C@H]1C/C(=N/C(=O)N2CCC2)[C@H](O)C1
InChIInChI=1S/C24H27Cl2F2N3O3/c25-14-2-3-15(27)18(19(14)26)20(23-4-6-24(28,12-23)7-5-23)30-21(33)13-10-16(17(32)11-13)29-22(34)31-8-1-9-31/h2-3,13,17,20,32H,1,4-12H2,(H,30,33)/b29-16-/t13-,17+,20+,23?,24?/m0/s1
InChIKeyTUEKKIFSSUVYHI-HVYZOHBMSA-N
MW514.40 g/mol
LogP5.00
Rot. Bonds4

About (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

(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 (PubChem CID 170580820) has the molecular formula C24H27Cl2F2N3O3 and a molecular weight of 514.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170580820
Molecular FormulaC24H27Cl2F2N3O3
Molecular Weight514.40 g/mol
Exact Mass513.14
IUPAC Name(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
SMILESO=C(N[C@H](c1c(F)ccc(Cl)c1Cl)C12CCC(F)(CC1)C2)[C@H]1C/C(=N/C(=O)N2CCC2)[C@H](O)C1
InChIInChI=1S/C24H27Cl2F2N3O3/c25-14-2-3-15(27)18(19(14)26)20(23-4-6-24(28,12-23)7-5-23)30-21(33)13-10-16(17(32)11-13)29-22(34)31-8-1-9-31/h2-3,13,17,20,32H,1,4-12H2,(H,30,33)/b29-16-/t13-,17+,20+,23?,24?/m0/s1
InChIKeyTUEKKIFSSUVYHI-HVYZOHBMSA-N
XLogP5.00
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.40
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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
(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-[(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
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
(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
N-[(2,3-dichloro-6-fluorophenyl)-[1-(difluoromethyl)cyclopentyl]methyl]cyclopentanecarboxamide
CID 170580433
trans-(1R,3R)-3-amino-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide
CID 170330440
N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 170579105
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
N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonane-8-carboxamide
CID 170330311
3-acetamido-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide
CID 170330453

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(N[C@H](c1c(F)ccc(Cl)c1Cl)C12CCC(F)(CC1)C2)[C@H]1C/C(=N/C(=O)N2CCC2)[C@H](O)C1.
What is the InChIKey of (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?
The InChIKey is TUEKKIFSSUVYHI-HVYZOHBMSA-N. The full InChI is InChI=1S/C24H27Cl2F2N3O3/c25-14-2-3-15(27)18(19(14)26)20(23-4-6-24(28,12-23)7-5-23)30-21(33)13-10-16(17(32)11-13)29-22(34)31-8-1-9-31/h2-3,13,17,20,32H,1,4-12H2,(H,30,33)/b29-16-/t13-,17+,20+,23?,24?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 514.40 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170580820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).