N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

C25H29F3N2O3 — CID 59030530

IUPACN-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3cccnc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C25H29F3N2O3/c1-23(33,25(26,27)28)18-6-4-17(5-7-18)22(32)30(20-8-9-20)21-10-12-24(16-31,13-11-21)19-3-2-14-29-15-19/h2-7,14-15,20-21,31,33H,8-13,16H2,1H3/t21?,23-,24?/m0/s1
InChIKeyCSNBCQQPNBCMSL-RZMWZJFBSA-N
MW462.51 g/mol
LogP4.33
Rot. Bonds6

About N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 59030530) has the molecular formula C25H29F3N2O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID59030530
Molecular FormulaC25H29F3N2O3
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC NameN-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3cccnc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C25H29F3N2O3/c1-23(33,25(26,27)28)18-6-4-17(5-7-18)22(32)30(20-8-9-20)21-10-12-24(16-31,13-11-21)19-3-2-14-29-15-19/h2-7,14-15,20-21,31,33H,8-13,16H2,1H3/t21?,23-,24?/m0/s1
InChIKeyCSNBCQQPNBCMSL-RZMWZJFBSA-N
XLogP4.33
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 59030530) is N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3cccnc3)CC2)cc1)C(F)(F)F.
What is the InChIKey of N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is CSNBCQQPNBCMSL-RZMWZJFBSA-N. The full InChI is InChI=1S/C25H29F3N2O3/c1-23(33,25(26,27)28)18-6-4-17(5-7-18)22(32)30(20-8-9-20)21-10-12-24(16-31,13-11-21)19-3-2-14-29-15-19/h2-7,14-15,20-21,31,33H,8-13,16H2,1H3/t21?,23-,24?/m0/s1.
What are the key properties of N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 462.51 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 59030530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).