2-(cyclohexylamino)-N-[2-[[(3S,4R)-4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

C32H44F3N5O2S — CID 68827232

IUPAC2-(cyclohexylamino)-N-[2-[[(3S,4R)-4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCCCN1CC[C@@H](NCc2ccc(SC)cc2)[C@@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC2CCCCC2)C1
InChIInChI=1S/C32H44F3N5O2S/c1-3-16-40-17-15-28(36-19-22-9-12-25(43-2)13-10-22)29(21-40)39-30(41)20-37-31(42)26-18-23(32(33,34)35)11-14-27(26)38-24-7-5-4-6-8-24/h9-14,18,24,28-29,36,38H,3-8,15-17,19-21H2,1-2H3,(H,37,42)(H,39,41)/t28-,29+/m1/s1
InChIKeyRYNULVSJMDUIOO-WDYNHAJCSA-N
MW619.80 g/mol
LogP5.66
Rot. Bonds12

About 2-(cyclohexylamino)-N-[2-[[(3S,4R)-4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

2-(cyclohexylamino)-N-[2-[[(3S,4R)-4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 68827232) has the molecular formula C32H44F3N5O2S and a molecular weight of 619.80 g/mol. Its IUPAC name is 2-(cyclohexylamino)-N-[2-[[(3S,4R)-4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-(cyclohexylamino)-N-[2-[[(3S,4R)-4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
PubChem CID68827232
Molecular FormulaC32H44F3N5O2S
Molecular Weight619.80 g/mol
Exact Mass619.32
IUPAC Name2-(cyclohexylamino)-N-[2-[[(3S,4R)-4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCCCN1CC[C@@H](NCc2ccc(SC)cc2)[C@@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC2CCCCC2)C1
InChIInChI=1S/C32H44F3N5O2S/c1-3-16-40-17-15-28(36-19-22-9-12-25(43-2)13-10-22)29(21-40)39-30(41)20-37-31(42)26-18-23(32(33,34)35)11-14-27(26)38-24-7-5-4-6-8-24/h9-14,18,24,28-29,36,38H,3-8,15-17,19-21H2,1-2H3,(H,37,42)(H,39,41)/t28-,29+/m1/s1
InChIKeyRYNULVSJMDUIOO-WDYNHAJCSA-N
XLogP5.66
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.80
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-N-[2-[[(3S,4R)-4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-(cyclohexylamino)-N-[2-[[(3S,4R)-4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 68827232) is 2-(cyclohexylamino)-N-[2-[[(3S,4R)-4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-(cyclohexylamino)-N-[2-[[(3S,4R)-4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-(cyclohexylamino)-N-[2-[[(3S,4R)-4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is CCCN1CC[C@@H](NCc2ccc(SC)cc2)[C@@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC2CCCCC2)C1.
What is the InChIKey of 2-(cyclohexylamino)-N-[2-[[(3S,4R)-4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is RYNULVSJMDUIOO-WDYNHAJCSA-N. The full InChI is InChI=1S/C32H44F3N5O2S/c1-3-16-40-17-15-28(36-19-22-9-12-25(43-2)13-10-22)29(21-40)39-30(41)20-37-31(42)26-18-23(32(33,34)35)11-14-27(26)38-24-7-5-4-6-8-24/h9-14,18,24,28-29,36,38H,3-8,15-17,19-21H2,1-2H3,(H,37,42)(H,39,41)/t28-,29+/m1/s1.
What are the key properties of 2-(cyclohexylamino)-N-[2-[[(3S,4R)-4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
2-(cyclohexylamino)-N-[2-[[(3S,4R)-4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 619.80 g/mol, XLogP of 5.66, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-N-[2-[[(3S,4R)-4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 68827232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).