N-[3-(4-tert-butylbenzoyl)phenyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide

C30H33FN2O4S — CID 99943045

IUPACN-[3-(4-tert-butylbenzoyl)phenyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(F)cc4)CC3)c2)cc1
InChIInChI=1S/C30H33FN2O4S/c1-30(2,3)25-11-9-22(10-12-25)28(34)24-5-4-6-27(19-24)32-29(35)23-15-17-33(18-16-23)38(36,37)20-21-7-13-26(31)14-8-21/h4-14,19,23H,15-18,20H2,1-3H3,(H,32,35)
InChIKeyLGVVSPYIKVHCNL-UHFFFAOYSA-N
MW536.67 g/mol
LogP5.53
Rot. Bonds7

About N-[3-(4-tert-butylbenzoyl)phenyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide

N-[3-(4-tert-butylbenzoyl)phenyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide (PubChem CID 99943045) has the molecular formula C30H33FN2O4S and a molecular weight of 536.67 g/mol. Its IUPAC name is N-[3-(4-tert-butylbenzoyl)phenyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-tert-butylbenzoyl)phenyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
PubChem CID99943045
Molecular FormulaC30H33FN2O4S
Molecular Weight536.67 g/mol
Exact Mass536.21
IUPAC NameN-[3-(4-tert-butylbenzoyl)phenyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(F)cc4)CC3)c2)cc1
InChIInChI=1S/C30H33FN2O4S/c1-30(2,3)25-11-9-22(10-12-25)28(34)24-5-4-6-27(19-24)32-29(35)23-15-17-33(18-16-23)38(36,37)20-21-7-13-26(31)14-8-21/h4-14,19,23H,15-18,20H2,1-3H3,(H,32,35)
InChIKeyLGVVSPYIKVHCNL-UHFFFAOYSA-N
XLogP5.53
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-tert-butylbenzoyl)phenyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 43916601
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 43876576
N-[3-(4-tert-butylbenzoyl)phenyl]-4-fluorobenzamide
CID 19062960
(3S)-N-(3-fluorophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92642216
methyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 43909281
(3S)-1-[(4-fluorophenyl)methylsulfonyl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 92642100
N-(3-carbamoylphenyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 53284068
1-[(4-chlorophenyl)methylsulfonyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide
CID 28572806
4-benzylsulfonyl-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43916849
[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]-phenylmethanone
CID 55529221
1-[(4-bromophenyl)methylsulfonyl]-N-(3,4-difluorophenyl)piperidine-4-carboxamide
CID 53284038
4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-2-methylbenzoic acid
CID 75429385

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-tert-butylbenzoyl)phenyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-[3-(4-tert-butylbenzoyl)phenyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide (CID 99943045) is N-[3-(4-tert-butylbenzoyl)phenyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-(4-tert-butylbenzoyl)phenyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-(4-tert-butylbenzoyl)phenyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide is CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(F)cc4)CC3)c2)cc1.
What is the InChIKey of N-[3-(4-tert-butylbenzoyl)phenyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide?
The InChIKey is LGVVSPYIKVHCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O4S/c1-30(2,3)25-11-9-22(10-12-25)28(34)24-5-4-6-27(19-24)32-29(35)23-15-17-33(18-16-23)38(36,37)20-21-7-13-26(31)14-8-21/h4-14,19,23H,15-18,20H2,1-3H3,(H,32,35).
What are the key properties of N-[3-(4-tert-butylbenzoyl)phenyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide?
N-[3-(4-tert-butylbenzoyl)phenyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide has a molecular weight of 536.67 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-tert-butylbenzoyl)phenyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 99943045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).