4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide

C22H26ClF4N3O — CID 121393267

IUPAC4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide
SMILESCN1CC(F)(F)C[C@H]1Cn1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc21
InChIInChI=1S/C22H26ClF4N3O/c1-29-13-22(26,27)9-15(29)11-30-12-16(19-17(23)3-2-4-18(19)30)20(31)28-10-14-5-7-21(24,25)8-6-14/h2-4,12,14-15H,5-11,13H2,1H3,(H,28,31)/t15-/m0/s1
InChIKeyPJDGMMHQDJQFSD-HNNXBMFYSA-N
MW459.92 g/mol
LogP5.19
Rot. Bonds5

About 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide

4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide (PubChem CID 121393267) has the molecular formula C22H26ClF4N3O and a molecular weight of 459.92 g/mol. Its IUPAC name is 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide
PubChem CID121393267
Molecular FormulaC22H26ClF4N3O
Molecular Weight459.92 g/mol
Exact Mass459.17
IUPAC Name4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide
SMILESCN1CC(F)(F)C[C@H]1Cn1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc21
InChIInChI=1S/C22H26ClF4N3O/c1-29-13-22(26,27)9-15(29)11-30-12-16(19-17(23)3-2-4-18(19)30)20(31)28-10-14-5-7-21(24,25)8-6-14/h2-4,12,14-15H,5-11,13H2,1H3,(H,28,31)/t15-/m0/s1
InChIKeyPJDGMMHQDJQFSD-HNNXBMFYSA-N
XLogP5.19
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.92
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide?
The IUPAC name of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide (CID 121393267) is 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide is CN1CC(F)(F)C[C@H]1Cn1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc21.
What is the InChIKey of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide?
The InChIKey is PJDGMMHQDJQFSD-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26ClF4N3O/c1-29-13-22(26,27)9-15(29)11-30-12-16(19-17(23)3-2-4-18(19)30)20(31)28-10-14-5-7-21(24,25)8-6-14/h2-4,12,14-15H,5-11,13H2,1H3,(H,28,31)/t15-/m0/s1.
What are the key properties of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide?
4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide has a molecular weight of 459.92 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide is sourced from PubChem (CID 121393267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).