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

C23H30F3NO3 — CID 44564834

IUPACN-cyclopropyl-N-[4-(cyclopropylmethyl)-4-hydroxycyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(O)(CC3CC3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C23H30F3NO3/c1-21(29,23(24,25)26)17-6-4-16(5-7-17)20(28)27(18-8-9-18)19-10-12-22(30,13-11-19)14-15-2-3-15/h4-7,15,18-19,29-30H,2-3,8-14H2,1H3/t19?,21-,22?/m0/s1
InChIKeyIXJONFBLCYMLME-IRQNMHNUSA-N
MW425.49 g/mol
LogP4.53
Rot. Bonds6

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

N-cyclopropyl-N-[4-(cyclopropylmethyl)-4-hydroxycyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 44564834) has the molecular formula C23H30F3NO3 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-cyclopropyl-N-[4-(cyclopropylmethyl)-4-hydroxycyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[4-(cyclopropylmethyl)-4-hydroxycyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID44564834
Molecular FormulaC23H30F3NO3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC NameN-cyclopropyl-N-[4-(cyclopropylmethyl)-4-hydroxycyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(O)(CC3CC3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C23H30F3NO3/c1-21(29,23(24,25)26)17-6-4-16(5-7-17)20(28)27(18-8-9-18)19-10-12-22(30,13-11-19)14-15-2-3-15/h4-7,15,18-19,29-30H,2-3,8-14H2,1H3/t19?,21-,22?/m0/s1
InChIKeyIXJONFBLCYMLME-IRQNMHNUSA-N
XLogP4.53
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.53
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-(cyclopropylmethyl)-4-hydroxycyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-cyclopropyl-N-[4-(cyclopropylmethyl)-4-hydroxycyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 44564834) is N-cyclopropyl-N-[4-(cyclopropylmethyl)-4-hydroxycyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-N-[4-(cyclopropylmethyl)-4-hydroxycyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-cyclopropyl-N-[4-(cyclopropylmethyl)-4-hydroxycyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(O)(CC3CC3)CC2)cc1)C(F)(F)F.
What is the InChIKey of N-cyclopropyl-N-[4-(cyclopropylmethyl)-4-hydroxycyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is IXJONFBLCYMLME-IRQNMHNUSA-N. The full InChI is InChI=1S/C23H30F3NO3/c1-21(29,23(24,25)26)17-6-4-16(5-7-17)20(28)27(18-8-9-18)19-10-12-22(30,13-11-19)14-15-2-3-15/h4-7,15,18-19,29-30H,2-3,8-14H2,1H3/t19?,21-,22?/m0/s1.
What are the key properties of N-cyclopropyl-N-[4-(cyclopropylmethyl)-4-hydroxycyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-cyclopropyl-N-[4-(cyclopropylmethyl)-4-hydroxycyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 425.49 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[4-(cyclopropylmethyl)-4-hydroxycyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 44564834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).