N-(3-chloro-4-propan-2-ylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide

C31H43ClFN3O3S — CID 18538553

IUPACN-(3-chloro-4-propan-2-ylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCC(C)c1ccc(N(CCCN2CCC(Cc3ccc(F)cc3)CC2)C(=O)C2CCN(S(C)(=O)=O)CC2)cc1Cl
InChIInChI=1S/C31H43ClFN3O3S/c1-23(2)29-10-9-28(22-30(29)32)36(31(37)26-13-19-35(20-14-26)40(3,38)39)16-4-15-34-17-11-25(12-18-34)21-24-5-7-27(33)8-6-24/h5-10,22-23,25-26H,4,11-21H2,1-3H3
InChIKeyUJXDZKSHABEVET-UHFFFAOYSA-N
MW592.22 g/mol
LogP5.95
Rot. Bonds10

About N-(3-chloro-4-propan-2-ylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide

N-(3-chloro-4-propan-2-ylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 18538553) has the molecular formula C31H43ClFN3O3S and a molecular weight of 592.22 g/mol. Its IUPAC name is N-(3-chloro-4-propan-2-ylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-propan-2-ylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID18538553
Molecular FormulaC31H43ClFN3O3S
Molecular Weight592.22 g/mol
Exact Mass591.27
IUPAC NameN-(3-chloro-4-propan-2-ylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCC(C)c1ccc(N(CCCN2CCC(Cc3ccc(F)cc3)CC2)C(=O)C2CCN(S(C)(=O)=O)CC2)cc1Cl
InChIInChI=1S/C31H43ClFN3O3S/c1-23(2)29-10-9-28(22-30(29)32)36(31(37)26-13-19-35(20-14-26)40(3,38)39)16-4-15-34-17-11-25(12-18-34)21-24-5-7-27(33)8-6-24/h5-10,22-23,25-26H,4,11-21H2,1-3H3
InChIKeyUJXDZKSHABEVET-UHFFFAOYSA-N
XLogP5.95
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.22
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
CID 18538908
N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 11578088
1-benzylsulfonyl-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 18538479
N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 18539023
N-(3-chloropropyl)-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 11487166
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide;dihydrochloride
CID 154701628
N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 18539007
N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(pyrazine-2-carbonyl)piperidine-4-carboxamide
CID 18538900
N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide
CID 18538515
N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-(1,3-thiazol-2-ylsulfanyl)piperidin-1-yl]propyl]piperidine-4-carboxamide
CID 18539024
(2,2,2-trifluoroacetyl) 4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate
CID 87726966
N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide
CID 73449837

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-propan-2-ylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(3-chloro-4-propan-2-ylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 18538553) is N-(3-chloro-4-propan-2-ylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-propan-2-ylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-propan-2-ylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide is CC(C)c1ccc(N(CCCN2CCC(Cc3ccc(F)cc3)CC2)C(=O)C2CCN(S(C)(=O)=O)CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-propan-2-ylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is UJXDZKSHABEVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43ClFN3O3S/c1-23(2)29-10-9-28(22-30(29)32)36(31(37)26-13-19-35(20-14-26)40(3,38)39)16-4-15-34-17-11-25(12-18-34)21-24-5-7-27(33)8-6-24/h5-10,22-23,25-26H,4,11-21H2,1-3H3.
What are the key properties of N-(3-chloro-4-propan-2-ylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-(3-chloro-4-propan-2-ylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 592.22 g/mol, XLogP of 5.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-propan-2-ylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 18538553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).