N-[2-[[(3R)-1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C27H33F3N4O4 — CID 57391767

IUPACN-[2-[[(3R)-1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCOc1ccc(C2(O)CCC(N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIInChI=1S/C27H33F3N4O4/c1-2-38-24-7-6-20(15-31-24)26(37)11-8-22(9-12-26)34-13-10-21(17-34)33-23(35)16-32-25(36)18-4-3-5-19(14-18)27(28,29)30/h3-7,14-15,21-22,37H,2,8-13,16-17H2,1H3,(H,32,36)(H,33,35)/t21-,22?,26?/m1/s1
InChIKeyGBHFJHHZNPQVSF-AGHUKTAOSA-N
MW534.58 g/mol
LogP3.25
Rot. Bonds8

About N-[2-[[(3R)-1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3R)-1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 57391767) has the molecular formula C27H33F3N4O4 and a molecular weight of 534.58 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3R)-1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID57391767
Molecular FormulaC27H33F3N4O4
Molecular Weight534.58 g/mol
Exact Mass534.25
IUPAC NameN-[2-[[(3R)-1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCOc1ccc(C2(O)CCC(N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIInChI=1S/C27H33F3N4O4/c1-2-38-24-7-6-20(15-31-24)26(37)11-8-22(9-12-26)34-13-10-21(17-34)33-23(35)16-32-25(36)18-4-3-5-19(14-18)27(28,29)30/h3-7,14-15,21-22,37H,2,8-13,16-17H2,1H3,(H,32,36)(H,33,35)/t21-,22?,26?/m1/s1
InChIKeyGBHFJHHZNPQVSF-AGHUKTAOSA-N
XLogP3.25
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3R)-1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 57391767) is N-[2-[[(3R)-1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3R)-1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3R)-1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCOc1ccc(C2(O)CCC(N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1.
What is the InChIKey of N-[2-[[(3R)-1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is GBHFJHHZNPQVSF-AGHUKTAOSA-N. The full InChI is InChI=1S/C27H33F3N4O4/c1-2-38-24-7-6-20(15-31-24)26(37)11-8-22(9-12-26)34-13-10-21(17-34)33-23(35)16-32-25(36)18-4-3-5-19(14-18)27(28,29)30/h3-7,14-15,21-22,37H,2,8-13,16-17H2,1H3,(H,32,36)(H,33,35)/t21-,22?,26?/m1/s1.
What are the key properties of N-[2-[[(3R)-1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3R)-1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 534.58 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-1-[4-(6-ethoxy-3-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 57391767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).