N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide

C26H31F3N2O2 — CID 71146798

IUPACN-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide
SMILESC[C@H](c1ccc(C(=O)N(C2CC2)C2CCC(CCO)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C26H31F3N2O2/c1-18(26(27,28)29)19-5-7-20(8-6-19)24(33)31(21-9-10-21)22-11-13-25(14-12-22,15-17-32)23-4-2-3-16-30-23/h2-8,16,18,21-22,32H,9-15,17H2,1H3/t18-,22?,25?/m1/s1
InChIKeyZFLYOTMBQAJMEV-KJIJUEMSSA-N
MW460.54 g/mol
LogP5.61
Rot. Bonds7

About N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide

N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide (PubChem CID 71146798) has the molecular formula C26H31F3N2O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide
PubChem CID71146798
Molecular FormulaC26H31F3N2O2
Molecular Weight460.54 g/mol
Exact Mass460.23
IUPAC NameN-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide
SMILESC[C@H](c1ccc(C(=O)N(C2CC2)C2CCC(CCO)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C26H31F3N2O2/c1-18(26(27,28)29)19-5-7-20(8-6-19)24(33)31(21-9-10-21)22-11-13-25(14-12-22,15-17-32)23-4-2-3-16-30-23/h2-8,16,18,21-22,32H,9-15,17H2,1H3/t18-,22?,25?/m1/s1
InChIKeyZFLYOTMBQAJMEV-KJIJUEMSSA-N
XLogP5.61
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide?
The IUPAC name of N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide (CID 71146798) is N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide?
The canonical SMILES for N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide is C[C@H](c1ccc(C(=O)N(C2CC2)C2CCC(CCO)(c3ccccn3)CC2)cc1)C(F)(F)F.
What is the InChIKey of N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide?
The InChIKey is ZFLYOTMBQAJMEV-KJIJUEMSSA-N. The full InChI is InChI=1S/C26H31F3N2O2/c1-18(26(27,28)29)19-5-7-20(8-6-19)24(33)31(21-9-10-21)22-11-13-25(14-12-22,15-17-32)23-4-2-3-16-30-23/h2-8,16,18,21-22,32H,9-15,17H2,1H3/t18-,22?,25?/m1/s1.
What are the key properties of N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide?
N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide has a molecular weight of 460.54 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide is sourced from PubChem (CID 71146798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).