8-chloro-N-[(4,4-difluorocyclohexyl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]indolizine-1-carboxamide

C21H25ClF2N2O2 — CID 118693020

IUPAC8-chloro-N-[(4,4-difluorocyclohexyl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]indolizine-1-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)c1cc(C[C@H]2CCOC2)n2cccc(Cl)c12
InChIInChI=1S/C21H25ClF2N2O2/c22-18-2-1-8-26-16(10-15-5-9-28-13-15)11-17(19(18)26)20(27)25-12-14-3-6-21(23,24)7-4-14/h1-2,8,11,14-15H,3-7,9-10,12-13H2,(H,25,27)/t15-/m1/s1
InChIKeyBZNRSAZDJRGHLW-OAHLLOKOSA-N
MW410.89 g/mol
LogP4.73
Rot. Bonds5

About 8-chloro-N-[(4,4-difluorocyclohexyl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]indolizine-1-carboxamide

8-chloro-N-[(4,4-difluorocyclohexyl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]indolizine-1-carboxamide (PubChem CID 118693020) has the molecular formula C21H25ClF2N2O2 and a molecular weight of 410.89 g/mol. Its IUPAC name is 8-chloro-N-[(4,4-difluorocyclohexyl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]indolizine-1-carboxamide.

Molecular Properties

Compound Name8-chloro-N-[(4,4-difluorocyclohexyl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]indolizine-1-carboxamide
PubChem CID118693020
Molecular FormulaC21H25ClF2N2O2
Molecular Weight410.89 g/mol
Exact Mass410.16
IUPAC Name8-chloro-N-[(4,4-difluorocyclohexyl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]indolizine-1-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)c1cc(C[C@H]2CCOC2)n2cccc(Cl)c12
InChIInChI=1S/C21H25ClF2N2O2/c22-18-2-1-8-26-16(10-15-5-9-28-13-15)11-17(19(18)26)20(27)25-12-14-3-6-21(23,24)7-4-14/h1-2,8,11,14-15H,3-7,9-10,12-13H2,(H,25,27)/t15-/m1/s1
InChIKeyBZNRSAZDJRGHLW-OAHLLOKOSA-N
XLogP4.73
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.89
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[(4,4-difluorocyclohexyl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]indolizine-1-carboxamide?
The IUPAC name of 8-chloro-N-[(4,4-difluorocyclohexyl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]indolizine-1-carboxamide (CID 118693020) is 8-chloro-N-[(4,4-difluorocyclohexyl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]indolizine-1-carboxamide.
What is the SMILES notation for 8-chloro-N-[(4,4-difluorocyclohexyl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]indolizine-1-carboxamide?
The canonical SMILES for 8-chloro-N-[(4,4-difluorocyclohexyl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]indolizine-1-carboxamide is O=C(NCC1CCC(F)(F)CC1)c1cc(C[C@H]2CCOC2)n2cccc(Cl)c12.
What is the InChIKey of 8-chloro-N-[(4,4-difluorocyclohexyl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]indolizine-1-carboxamide?
The InChIKey is BZNRSAZDJRGHLW-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25ClF2N2O2/c22-18-2-1-8-26-16(10-15-5-9-28-13-15)11-17(19(18)26)20(27)25-12-14-3-6-21(23,24)7-4-14/h1-2,8,11,14-15H,3-7,9-10,12-13H2,(H,25,27)/t15-/m1/s1.
What are the key properties of 8-chloro-N-[(4,4-difluorocyclohexyl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]indolizine-1-carboxamide?
8-chloro-N-[(4,4-difluorocyclohexyl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]indolizine-1-carboxamide has a molecular weight of 410.89 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[(4,4-difluorocyclohexyl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]indolizine-1-carboxamide is sourced from PubChem (CID 118693020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).