6-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-piperidin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide

C32H35F3N4O4S — CID 146210660

IUPAC6-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-piperidin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(C(=O)c2ccc3c(C(=O)NCc4ccc(C(F)(F)F)cc4)c(C4CCCNC4)ccc3c2)C1
InChIInChI=1S/C32H35F3N4O4S/c1-2-44(42,43)38-18-22-13-15-39(20-22)31(41)24-8-12-27-23(16-24)7-11-28(25-4-3-14-36-19-25)29(27)30(40)37-17-21-5-9-26(10-6-21)32(33,34)35/h2,5-12,16,22,25,36,38H,1,3-4,13-15,17-20H2,(H,37,40)/t22-,25?/m1/s1
InChIKeyLTPBELDLJRBCRO-UFUCKMQHSA-N
MW628.72 g/mol
LogP4.78
Rot. Bonds9

About 6-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-piperidin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide

6-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-piperidin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide (PubChem CID 146210660) has the molecular formula C32H35F3N4O4S and a molecular weight of 628.72 g/mol. Its IUPAC name is 6-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-piperidin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name6-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-piperidin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide
PubChem CID146210660
Molecular FormulaC32H35F3N4O4S
Molecular Weight628.72 g/mol
Exact Mass628.23
IUPAC Name6-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-piperidin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(C(=O)c2ccc3c(C(=O)NCc4ccc(C(F)(F)F)cc4)c(C4CCCNC4)ccc3c2)C1
InChIInChI=1S/C32H35F3N4O4S/c1-2-44(42,43)38-18-22-13-15-39(20-22)31(41)24-8-12-27-23(16-24)7-11-28(25-4-3-14-36-19-25)29(27)30(40)37-17-21-5-9-26(10-6-21)32(33,34)35/h2,5-12,16,22,25,36,38H,1,3-4,13-15,17-20H2,(H,37,40)/t22-,25?/m1/s1
InChIKeyLTPBELDLJRBCRO-UFUCKMQHSA-N
XLogP4.78
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.72
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-[(3R)-piperidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 146210912
N-[[(3S)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210694
2-[5-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146211217
N-[[1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210343
2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(3-fluoropiperidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 146210769
2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(5-oxopyrrolidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 146211890
3-[[5-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 151420301
N-[[(3S)-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211363
2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146211923
N-[[1-(3,4-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210390
N-[[(3S)-1-(3,5-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211417
N-[[(3S)-1-(2,6-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211405

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-piperidin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide?
The IUPAC name of 6-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-piperidin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide (CID 146210660) is 6-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-piperidin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide.
What is the SMILES notation for 6-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-piperidin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide?
The canonical SMILES for 6-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-piperidin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide is C=CS(=O)(=O)NC[C@H]1CCN(C(=O)c2ccc3c(C(=O)NCc4ccc(C(F)(F)F)cc4)c(C4CCCNC4)ccc3c2)C1.
What is the InChIKey of 6-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-piperidin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide?
The InChIKey is LTPBELDLJRBCRO-UFUCKMQHSA-N. The full InChI is InChI=1S/C32H35F3N4O4S/c1-2-44(42,43)38-18-22-13-15-39(20-22)31(41)24-8-12-27-23(16-24)7-11-28(25-4-3-14-36-19-25)29(27)30(40)37-17-21-5-9-26(10-6-21)32(33,34)35/h2,5-12,16,22,25,36,38H,1,3-4,13-15,17-20H2,(H,37,40)/t22-,25?/m1/s1.
What are the key properties of 6-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-piperidin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide?
6-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-piperidin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide has a molecular weight of 628.72 g/mol, XLogP of 4.78, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-piperidin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide is sourced from PubChem (CID 146210660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).