N-[2-[[(3S,4S)-4-ethoxy-3-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C27H33F3N4O4 — CID 69367490

IUPACN-[2-[[(3S,4S)-4-ethoxy-3-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCO[C@H]1CNC[C@@]1(NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)C1CCC(c2ncccc2O)CC1
InChIInChI=1S/C27H33F3N4O4/c1-2-38-22-14-31-16-26(22,19-10-8-17(9-11-19)24-21(35)7-4-12-32-24)34-23(36)15-33-25(37)18-5-3-6-20(13-18)27(28,29)30/h3-7,12-13,17,19,22,31,35H,2,8-11,14-16H2,1H3,(H,33,37)(H,34,36)/t17?,19?,22-,26+/m0/s1
InChIKeyNNXLFBGMFXZROB-UBISBKGKSA-N
MW534.58 g/mol
LogP3.37
Rot. Bonds8

About N-[2-[[(3S,4S)-4-ethoxy-3-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3S,4S)-4-ethoxy-3-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 69367490) has the molecular formula C27H33F3N4O4 and a molecular weight of 534.58 g/mol. Its IUPAC name is N-[2-[[(3S,4S)-4-ethoxy-3-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3S,4S)-4-ethoxy-3-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID69367490
Molecular FormulaC27H33F3N4O4
Molecular Weight534.58 g/mol
Exact Mass534.25
IUPAC NameN-[2-[[(3S,4S)-4-ethoxy-3-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCO[C@H]1CNC[C@@]1(NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)C1CCC(c2ncccc2O)CC1
InChIInChI=1S/C27H33F3N4O4/c1-2-38-22-14-31-16-26(22,19-10-8-17(9-11-19)24-21(35)7-4-12-32-24)34-23(36)15-33-25(37)18-5-3-6-20(13-18)27(28,29)30/h3-7,12-13,17,19,22,31,35H,2,8-11,14-16H2,1H3,(H,33,37)(H,34,36)/t17?,19?,22-,26+/m0/s1
InChIKeyNNXLFBGMFXZROB-UBISBKGKSA-N
XLogP3.37
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S,4S)-4-ethoxy-3-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3S,4S)-4-ethoxy-3-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 69367490) is N-[2-[[(3S,4S)-4-ethoxy-3-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3S,4S)-4-ethoxy-3-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3S,4S)-4-ethoxy-3-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCO[C@H]1CNC[C@@]1(NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)C1CCC(c2ncccc2O)CC1.
What is the InChIKey of N-[2-[[(3S,4S)-4-ethoxy-3-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NNXLFBGMFXZROB-UBISBKGKSA-N. The full InChI is InChI=1S/C27H33F3N4O4/c1-2-38-22-14-31-16-26(22,19-10-8-17(9-11-19)24-21(35)7-4-12-32-24)34-23(36)15-33-25(37)18-5-3-6-20(13-18)27(28,29)30/h3-7,12-13,17,19,22,31,35H,2,8-11,14-16H2,1H3,(H,33,37)(H,34,36)/t17?,19?,22-,26+/m0/s1.
What are the key properties of N-[2-[[(3S,4S)-4-ethoxy-3-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3S,4S)-4-ethoxy-3-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 534.58 g/mol, XLogP of 3.37, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3S,4S)-4-ethoxy-3-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69367490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).