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

C24H29F3N4O3 — CID 68905135

IUPAC[4-[N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate
SMILESC[C@](O)(c1ccc(N(C2CC2)C2CCC(COC(N)=O)(c3ncccn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C24H29F3N4O3/c1-22(33,24(25,26)27)16-3-5-17(6-4-16)31(18-7-8-18)19-9-11-23(12-10-19,15-34-21(28)32)20-29-13-2-14-30-20/h2-6,13-14,18-19,33H,7-12,15H2,1H3,(H2,28,32)/t19?,22-,23?/m0/s1
InChIKeyFSAKCLJVXCWKHZ-UTCTYZAISA-N
MW478.52 g/mol
LogP4.19
Rot. Bonds7

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

[4-[N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate (PubChem CID 68905135) has the molecular formula C24H29F3N4O3 and a molecular weight of 478.52 g/mol. Its IUPAC name is [4-[N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate.

Molecular Properties

Compound Name[4-[N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate
PubChem CID68905135
Molecular FormulaC24H29F3N4O3
Molecular Weight478.52 g/mol
Exact Mass478.22
IUPAC Name[4-[N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate
SMILESC[C@](O)(c1ccc(N(C2CC2)C2CCC(COC(N)=O)(c3ncccn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C24H29F3N4O3/c1-22(33,24(25,26)27)16-3-5-17(6-4-16)31(18-7-8-18)19-9-11-23(12-10-19,15-34-21(28)32)20-29-13-2-14-30-20/h2-6,13-14,18-19,33H,7-12,15H2,1H3,(H2,28,32)/t19?,22-,23?/m0/s1
InChIKeyFSAKCLJVXCWKHZ-UTCTYZAISA-N
XLogP4.19
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate?
The IUPAC name of [4-[N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate (CID 68905135) is [4-[N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate.
What is the SMILES notation for [4-[N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate?
The canonical SMILES for [4-[N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate is C[C@](O)(c1ccc(N(C2CC2)C2CCC(COC(N)=O)(c3ncccn3)CC2)cc1)C(F)(F)F.
What is the InChIKey of [4-[N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate?
The InChIKey is FSAKCLJVXCWKHZ-UTCTYZAISA-N. The full InChI is InChI=1S/C24H29F3N4O3/c1-22(33,24(25,26)27)16-3-5-17(6-4-16)31(18-7-8-18)19-9-11-23(12-10-19,15-34-21(28)32)20-29-13-2-14-30-20/h2-6,13-14,18-19,33H,7-12,15H2,1H3,(H2,28,32)/t19?,22-,23?/m0/s1.
What are the key properties of [4-[N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate?
[4-[N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate has a molecular weight of 478.52 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate is sourced from PubChem (CID 68905135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).