[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate

C25H29F3N4O4 — CID 59030561

IUPAC[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(COC(N)=O)(c3ncccn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C25H29F3N4O4/c1-23(35,25(26,27)28)17-5-3-16(4-6-17)20(33)32(18-7-8-18)19-9-11-24(12-10-19,15-36-22(29)34)21-30-13-2-14-31-21/h2-6,13-14,18-19,35H,7-12,15H2,1H3,(H2,29,34)/t19?,23-,24?/m0/s1
InChIKeyTVZYEBYUTKVJIG-JWLIYLPMSA-N
MW506.53 g/mol
LogP3.83
Rot. Bonds7

About [4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate

[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate (PubChem CID 59030561) has the molecular formula C25H29F3N4O4 and a molecular weight of 506.53 g/mol. Its IUPAC name is [4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate.

Molecular Properties

Compound Name[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate
PubChem CID59030561
Molecular FormulaC25H29F3N4O4
Molecular Weight506.53 g/mol
Exact Mass506.21
IUPAC Name[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(COC(N)=O)(c3ncccn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C25H29F3N4O4/c1-23(35,25(26,27)28)17-5-3-16(4-6-17)20(33)32(18-7-8-18)19-9-11-24(12-10-19,15-36-22(29)34)21-30-13-2-14-31-21/h2-6,13-14,18-19,35H,7-12,15H2,1H3,(H2,29,34)/t19?,23-,24?/m0/s1
InChIKeyTVZYEBYUTKVJIG-JWLIYLPMSA-N
XLogP3.83
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate?
The IUPAC name of [4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate (CID 59030561) is [4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate.
What is the SMILES notation for [4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate?
The canonical SMILES for [4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate is C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(COC(N)=O)(c3ncccn3)CC2)cc1)C(F)(F)F.
What is the InChIKey of [4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate?
The InChIKey is TVZYEBYUTKVJIG-JWLIYLPMSA-N. The full InChI is InChI=1S/C25H29F3N4O4/c1-23(35,25(26,27)28)17-5-3-16(4-6-17)20(33)32(18-7-8-18)19-9-11-24(12-10-19,15-36-22(29)34)21-30-13-2-14-31-21/h2-6,13-14,18-19,35H,7-12,15H2,1H3,(H2,29,34)/t19?,23-,24?/m0/s1.
What are the key properties of [4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate?
[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate has a molecular weight of 506.53 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate is sourced from PubChem (CID 59030561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).