N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-phenylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

C27H32F3NO3 — CID 53321227

IUPACN-cyclopropyl-N-[4-(2-hydroxyethyl)-4-phenylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CCO)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C27H32F3NO3/c1-25(34,27(28,29)30)20-9-7-19(8-10-20)24(33)31(22-11-12-22)23-13-15-26(16-14-23,17-18-32)21-5-3-2-4-6-21/h2-10,22-23,32,34H,11-18H2,1H3/t23?,25-,26?/m0/s1
InChIKeyYLQIKHMQVAPNBW-DHWVBAGJSA-N
MW475.55 g/mol
LogP5.32
Rot. Bonds7

About N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-phenylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-phenylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 53321227) has the molecular formula C27H32F3NO3 and a molecular weight of 475.55 g/mol. Its IUPAC name is N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-phenylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[4-(2-hydroxyethyl)-4-phenylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID53321227
Molecular FormulaC27H32F3NO3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC NameN-cyclopropyl-N-[4-(2-hydroxyethyl)-4-phenylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CCO)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C27H32F3NO3/c1-25(34,27(28,29)30)20-9-7-19(8-10-20)24(33)31(22-11-12-22)23-13-15-26(16-14-23,17-18-32)21-5-3-2-4-6-21/h2-10,22-23,32,34H,11-18H2,1H3/t23?,25-,26?/m0/s1
InChIKeyYLQIKHMQVAPNBW-DHWVBAGJSA-N
XLogP5.32
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-phenylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-phenylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 53321227) is N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-phenylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-phenylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-phenylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CCO)(c3ccccc3)CC2)cc1)C(F)(F)F.
What is the InChIKey of N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-phenylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is YLQIKHMQVAPNBW-DHWVBAGJSA-N. The full InChI is InChI=1S/C27H32F3NO3/c1-25(34,27(28,29)30)20-9-7-19(8-10-20)24(33)31(22-11-12-22)23-13-15-26(16-14-23,17-18-32)21-5-3-2-4-6-21/h2-10,22-23,32,34H,11-18H2,1H3/t23?,25-,26?/m0/s1.
What are the key properties of N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-phenylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-phenylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 475.55 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-phenylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 53321227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).