N-[2-[[(3R)-1-[2-[1-(3-methylbenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C29H35F3N4O3 — CID 46842086

IUPACN-[2-[[(3R)-1-[2-[1-(3-methylbenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1cccc(C(=O)N2CCC(CCN3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)c1
InChIInChI=1S/C29H35F3N4O3/c1-20-4-2-6-23(16-20)28(39)36-14-9-21(10-15-36)8-12-35-13-11-25(19-35)34-26(37)18-33-27(38)22-5-3-7-24(17-22)29(30,31)32/h2-7,16-17,21,25H,8-15,18-19H2,1H3,(H,33,38)(H,34,37)/t25-/m1/s1
InChIKeyVVWKTZGDVFHHDW-RUZDIDTESA-N
MW544.62 g/mol
LogP3.88
Rot. Bonds8

About N-[2-[[(3R)-1-[2-[1-(3-methylbenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3R)-1-[2-[1-(3-methylbenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 46842086) has the molecular formula C29H35F3N4O3 and a molecular weight of 544.62 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[2-[1-(3-methylbenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3R)-1-[2-[1-(3-methylbenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID46842086
Molecular FormulaC29H35F3N4O3
Molecular Weight544.62 g/mol
Exact Mass544.27
IUPAC NameN-[2-[[(3R)-1-[2-[1-(3-methylbenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1cccc(C(=O)N2CCC(CCN3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)c1
InChIInChI=1S/C29H35F3N4O3/c1-20-4-2-6-23(16-20)28(39)36-14-9-21(10-15-36)8-12-35-13-11-25(19-35)34-26(37)18-33-27(38)22-5-3-7-24(17-22)29(30,31)32/h2-7,16-17,21,25H,8-15,18-19H2,1H3,(H,33,38)(H,34,37)/t25-/m1/s1
InChIKeyVVWKTZGDVFHHDW-RUZDIDTESA-N
XLogP3.88
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1-[2-[1-(3-methylbenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3R)-1-[2-[1-(3-methylbenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 46842086) is N-[2-[[(3R)-1-[2-[1-(3-methylbenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3R)-1-[2-[1-(3-methylbenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3R)-1-[2-[1-(3-methylbenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is Cc1cccc(C(=O)N2CCC(CCN3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)c1.
What is the InChIKey of N-[2-[[(3R)-1-[2-[1-(3-methylbenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is VVWKTZGDVFHHDW-RUZDIDTESA-N. The full InChI is InChI=1S/C29H35F3N4O3/c1-20-4-2-6-23(16-20)28(39)36-14-9-21(10-15-36)8-12-35-13-11-25(19-35)34-26(37)18-33-27(38)22-5-3-7-24(17-22)29(30,31)32/h2-7,16-17,21,25H,8-15,18-19H2,1H3,(H,33,38)(H,34,37)/t25-/m1/s1.
What are the key properties of N-[2-[[(3R)-1-[2-[1-(3-methylbenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3R)-1-[2-[1-(3-methylbenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 544.62 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-1-[2-[1-(3-methylbenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46842086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).