2-chloro-4-[4-[4-[(2S)-3,3-difluoro-2-hydroxy-2-propan-2-ylbutanoyl]cyclohexyl]piperidin-1-yl]-N,N-dimethylbenzamide

C27H39ClF2N2O3 — CID 129146115

IUPAC2-chloro-4-[4-[4-[(2S)-3,3-difluoro-2-hydroxy-2-propan-2-ylbutanoyl]cyclohexyl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESCC(C)[C@](O)(C(=O)C1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(C)(F)F
InChIInChI=1S/C27H39ClF2N2O3/c1-17(2)27(35,26(3,29)30)24(33)20-8-6-18(7-9-20)19-12-14-32(15-13-19)21-10-11-22(23(28)16-21)25(34)31(4)5/h10-11,16-20,35H,6-9,12-15H2,1-5H3/t18?,20?,27-/m0/s1
InChIKeyFKLGXFJTBCLFSK-KBVTYMBASA-N
MW513.07 g/mol
LogP5.68
Rot. Bonds7

About 2-chloro-4-[4-[4-[(2S)-3,3-difluoro-2-hydroxy-2-propan-2-ylbutanoyl]cyclohexyl]piperidin-1-yl]-N,N-dimethylbenzamide

2-chloro-4-[4-[4-[(2S)-3,3-difluoro-2-hydroxy-2-propan-2-ylbutanoyl]cyclohexyl]piperidin-1-yl]-N,N-dimethylbenzamide (PubChem CID 129146115) has the molecular formula C27H39ClF2N2O3 and a molecular weight of 513.07 g/mol. Its IUPAC name is 2-chloro-4-[4-[4-[(2S)-3,3-difluoro-2-hydroxy-2-propan-2-ylbutanoyl]cyclohexyl]piperidin-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[4-[4-[(2S)-3,3-difluoro-2-hydroxy-2-propan-2-ylbutanoyl]cyclohexyl]piperidin-1-yl]-N,N-dimethylbenzamide
PubChem CID129146115
Molecular FormulaC27H39ClF2N2O3
Molecular Weight513.07 g/mol
Exact Mass512.26
IUPAC Name2-chloro-4-[4-[4-[(2S)-3,3-difluoro-2-hydroxy-2-propan-2-ylbutanoyl]cyclohexyl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESCC(C)[C@](O)(C(=O)C1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(C)(F)F
InChIInChI=1S/C27H39ClF2N2O3/c1-17(2)27(35,26(3,29)30)24(33)20-8-6-18(7-9-20)19-12-14-32(15-13-19)21-10-11-22(23(28)16-21)25(34)31(4)5/h10-11,16-20,35H,6-9,12-15H2,1-5H3/t18?,20?,27-/m0/s1
InChIKeyFKLGXFJTBCLFSK-KBVTYMBASA-N
XLogP5.68
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.07
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[4-[(2S)-3,3-difluoro-2-hydroxy-2-propan-2-ylbutanoyl]cyclohexyl]piperidin-1-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[4-[4-[(2S)-3,3-difluoro-2-hydroxy-2-propan-2-ylbutanoyl]cyclohexyl]piperidin-1-yl]-N,N-dimethylbenzamide (CID 129146115) is 2-chloro-4-[4-[4-[(2S)-3,3-difluoro-2-hydroxy-2-propan-2-ylbutanoyl]cyclohexyl]piperidin-1-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[4-[4-[(2S)-3,3-difluoro-2-hydroxy-2-propan-2-ylbutanoyl]cyclohexyl]piperidin-1-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[4-[4-[(2S)-3,3-difluoro-2-hydroxy-2-propan-2-ylbutanoyl]cyclohexyl]piperidin-1-yl]-N,N-dimethylbenzamide is CC(C)[C@](O)(C(=O)C1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(C)(F)F.
What is the InChIKey of 2-chloro-4-[4-[4-[(2S)-3,3-difluoro-2-hydroxy-2-propan-2-ylbutanoyl]cyclohexyl]piperidin-1-yl]-N,N-dimethylbenzamide?
The InChIKey is FKLGXFJTBCLFSK-KBVTYMBASA-N. The full InChI is InChI=1S/C27H39ClF2N2O3/c1-17(2)27(35,26(3,29)30)24(33)20-8-6-18(7-9-20)19-12-14-32(15-13-19)21-10-11-22(23(28)16-21)25(34)31(4)5/h10-11,16-20,35H,6-9,12-15H2,1-5H3/t18?,20?,27-/m0/s1.
What are the key properties of 2-chloro-4-[4-[4-[(2S)-3,3-difluoro-2-hydroxy-2-propan-2-ylbutanoyl]cyclohexyl]piperidin-1-yl]-N,N-dimethylbenzamide?
2-chloro-4-[4-[4-[(2S)-3,3-difluoro-2-hydroxy-2-propan-2-ylbutanoyl]cyclohexyl]piperidin-1-yl]-N,N-dimethylbenzamide has a molecular weight of 513.07 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[4-[(2S)-3,3-difluoro-2-hydroxy-2-propan-2-ylbutanoyl]cyclohexyl]piperidin-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 129146115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).