methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl]carbamate

C27H31F4N3O4 — CID 59030641

IUPACmethyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl]carbamate
SMILESCOC(=O)NCC1(c2ccc(F)cn2)CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1
InChIInChI=1S/C27H31F4N3O4/c1-25(37,27(29,30)31)18-5-3-17(4-6-18)23(35)34(20-8-9-20)21-11-13-26(14-12-21,16-33-24(36)38-2)22-10-7-19(28)15-32-22/h3-7,10,15,20-21,37H,8-9,11-14,16H2,1-2H3,(H,33,36)/t21?,25-,26?/m0/s1
InChIKeyRYPUBADRTDZXSO-DOTRQFKVSA-N
MW537.55 g/mol
LogP4.83
Rot. Bonds7

About methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl]carbamate

methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl]carbamate (PubChem CID 59030641) has the molecular formula C27H31F4N3O4 and a molecular weight of 537.55 g/mol. Its IUPAC name is methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl]carbamate
PubChem CID59030641
Molecular FormulaC27H31F4N3O4
Molecular Weight537.55 g/mol
Exact Mass537.23
IUPAC Namemethyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl]carbamate
SMILESCOC(=O)NCC1(c2ccc(F)cn2)CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1
InChIInChI=1S/C27H31F4N3O4/c1-25(37,27(29,30)31)18-5-3-17(4-6-18)23(35)34(20-8-9-20)21-11-13-26(14-12-21,16-33-24(36)38-2)22-10-7-19(28)15-32-22/h3-7,10,15,20-21,37H,8-9,11-14,16H2,1-2H3,(H,33,36)/t21?,25-,26?/m0/s1
InChIKeyRYPUBADRTDZXSO-DOTRQFKVSA-N
XLogP4.83
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.55
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl]carbamate?
The IUPAC name of methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl]carbamate (CID 59030641) is methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl]carbamate?
The canonical SMILES for methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl]carbamate is COC(=O)NCC1(c2ccc(F)cn2)CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1.
What is the InChIKey of methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl]carbamate?
The InChIKey is RYPUBADRTDZXSO-DOTRQFKVSA-N. The full InChI is InChI=1S/C27H31F4N3O4/c1-25(37,27(29,30)31)18-5-3-17(4-6-18)23(35)34(20-8-9-20)21-11-13-26(14-12-21,16-33-24(36)38-2)22-10-7-19(28)15-32-22/h3-7,10,15,20-21,37H,8-9,11-14,16H2,1-2H3,(H,33,36)/t21?,25-,26?/m0/s1.
What are the key properties of methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl]carbamate?
methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl]carbamate has a molecular weight of 537.55 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 59030641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).