(1R)-3-acetamido-N-[(R)-1-bicyclo[2.2.1]heptanyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide

C22H27ClF2N2O2 — CID 170579077

IUPAC(1R)-3-acetamido-N-[(R)-1-bicyclo[2.2.1]heptanyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide
SMILESCC(=O)NC1CC[C@@H](C(=O)N[C@@H](c2c(F)ccc(Cl)c2F)C23CCC(CC2)C3)C1
InChIInChI=1S/C22H27ClF2N2O2/c1-12(28)26-15-3-2-14(10-15)21(29)27-20(22-8-6-13(11-22)7-9-22)18-17(24)5-4-16(23)19(18)25/h4-5,13-15,20H,2-3,6-11H2,1H3,(H,26,28)(H,27,29)/t13?,14-,15?,20+,22?/m1/s1
InChIKeySXTYVRHFUMXJQF-XTKSURLLSA-N
MW424.92 g/mol
LogP4.66
Rot. Bonds5

About (1R)-3-acetamido-N-[(R)-1-bicyclo[2.2.1]heptanyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide

(1R)-3-acetamido-N-[(R)-1-bicyclo[2.2.1]heptanyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide (PubChem CID 170579077) has the molecular formula C22H27ClF2N2O2 and a molecular weight of 424.92 g/mol. Its IUPAC name is (1R)-3-acetamido-N-[(R)-1-bicyclo[2.2.1]heptanyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R)-3-acetamido-N-[(R)-1-bicyclo[2.2.1]heptanyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide
PubChem CID170579077
Molecular FormulaC22H27ClF2N2O2
Molecular Weight424.92 g/mol
Exact Mass424.17
IUPAC Name(1R)-3-acetamido-N-[(R)-1-bicyclo[2.2.1]heptanyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide
SMILESCC(=O)NC1CC[C@@H](C(=O)N[C@@H](c2c(F)ccc(Cl)c2F)C23CCC(CC2)C3)C1
InChIInChI=1S/C22H27ClF2N2O2/c1-12(28)26-15-3-2-14(10-15)21(29)27-20(22-8-6-13(11-22)7-9-22)18-17(24)5-4-16(23)19(18)25/h4-5,13-15,20H,2-3,6-11H2,1H3,(H,26,28)(H,27,29)/t13?,14-,15?,20+,22?/m1/s1
InChIKeySXTYVRHFUMXJQF-XTKSURLLSA-N
XLogP4.66
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.92
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-3-acetamido-N-[(R)-1-bicyclo[2.2.1]heptanyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide?
The IUPAC name of (1R)-3-acetamido-N-[(R)-1-bicyclo[2.2.1]heptanyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide (CID 170579077) is (1R)-3-acetamido-N-[(R)-1-bicyclo[2.2.1]heptanyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for (1R)-3-acetamido-N-[(R)-1-bicyclo[2.2.1]heptanyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide?
The canonical SMILES for (1R)-3-acetamido-N-[(R)-1-bicyclo[2.2.1]heptanyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide is CC(=O)NC1CC[C@@H](C(=O)N[C@@H](c2c(F)ccc(Cl)c2F)C23CCC(CC2)C3)C1.
What is the InChIKey of (1R)-3-acetamido-N-[(R)-1-bicyclo[2.2.1]heptanyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide?
The InChIKey is SXTYVRHFUMXJQF-XTKSURLLSA-N. The full InChI is InChI=1S/C22H27ClF2N2O2/c1-12(28)26-15-3-2-14(10-15)21(29)27-20(22-8-6-13(11-22)7-9-22)18-17(24)5-4-16(23)19(18)25/h4-5,13-15,20H,2-3,6-11H2,1H3,(H,26,28)(H,27,29)/t13?,14-,15?,20+,22?/m1/s1.
What are the key properties of (1R)-3-acetamido-N-[(R)-1-bicyclo[2.2.1]heptanyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide?
(1R)-3-acetamido-N-[(R)-1-bicyclo[2.2.1]heptanyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide has a molecular weight of 424.92 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-acetamido-N-[(R)-1-bicyclo[2.2.1]heptanyl-(3-chloro-2,6-difluorophenyl)methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 170579077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).