N-[2-[(3S)-3-[[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C33H35F3N4O4 — CID 11422102

IUPACN-[2-[(3S)-3-[[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCC(=O)c1cccc(-c2ccc(C3(O)CCC(N[C@H]4CCN(C(=O)CNC(=O)c5cccc(C(F)(F)F)c5)C4)CC3)nc2)c1
InChIInChI=1S/C33H35F3N4O4/c1-21(41)22-4-2-5-23(16-22)25-8-9-29(37-18-25)32(44)13-10-27(11-14-32)39-28-12-15-40(20-28)30(42)19-38-31(43)24-6-3-7-26(17-24)33(34,35)36/h2-9,16-18,27-28,39,44H,10-15,19-20H2,1H3,(H,38,43)/t27?,28-,32?/m0/s1
InChIKeyIIDFFYZGKDEFBF-PFOYYZJDSA-N
MW608.66 g/mol
LogP4.72
Rot. Bonds8

About N-[2-[(3S)-3-[[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[(3S)-3-[[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 11422102) has the molecular formula C33H35F3N4O4 and a molecular weight of 608.66 g/mol. Its IUPAC name is N-[2-[(3S)-3-[[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-[[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID11422102
Molecular FormulaC33H35F3N4O4
Molecular Weight608.66 g/mol
Exact Mass608.26
IUPAC NameN-[2-[(3S)-3-[[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCC(=O)c1cccc(-c2ccc(C3(O)CCC(N[C@H]4CCN(C(=O)CNC(=O)c5cccc(C(F)(F)F)c5)C4)CC3)nc2)c1
InChIInChI=1S/C33H35F3N4O4/c1-21(41)22-4-2-5-23(16-22)25-8-9-29(37-18-25)32(44)13-10-27(11-14-32)39-28-12-15-40(20-28)30(42)19-38-31(43)24-6-3-7-26(17-24)33(34,35)36/h2-9,16-18,27-28,39,44H,10-15,19-20H2,1H3,(H,38,43)/t27?,28-,32?/m0/s1
InChIKeyIIDFFYZGKDEFBF-PFOYYZJDSA-N
XLogP4.72
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.66
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-[[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(3S)-3-[[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 11422102) is N-[2-[(3S)-3-[[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(3S)-3-[[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(3S)-3-[[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CC(=O)c1cccc(-c2ccc(C3(O)CCC(N[C@H]4CCN(C(=O)CNC(=O)c5cccc(C(F)(F)F)c5)C4)CC3)nc2)c1.
What is the InChIKey of N-[2-[(3S)-3-[[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is IIDFFYZGKDEFBF-PFOYYZJDSA-N. The full InChI is InChI=1S/C33H35F3N4O4/c1-21(41)22-4-2-5-23(16-22)25-8-9-29(37-18-25)32(44)13-10-27(11-14-32)39-28-12-15-40(20-28)30(42)19-38-31(43)24-6-3-7-26(17-24)33(34,35)36/h2-9,16-18,27-28,39,44H,10-15,19-20H2,1H3,(H,38,43)/t27?,28-,32?/m0/s1.
What are the key properties of N-[2-[(3S)-3-[[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[(3S)-3-[[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 608.66 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-[[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11422102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).