(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C25H25F4N5O6S — CID 118180982

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCc1[nH]cnc1C(=O)NC[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
InChIInChI=1S/C25H25F4N5O6S/c1-14-21(32-13-31-14)22(35)30-11-17-12-34(41(37,38)18-7-4-15(26)5-8-18)19-10-16(6-9-20(19)39-17)33-23(36)40-24(2,3)25(27,28)29/h4-10,13,17H,11-12H2,1-3H3,(H,30,35)(H,31,32)(H,33,36)/t17-/m0/s1
InChIKeyZYMKNUCNSYKXTP-KRWDZBQOSA-N
MW599.56 g/mol
LogP4.13
Rot. Bonds7

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118180982) has the molecular formula C25H25F4N5O6S and a molecular weight of 599.56 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118180982
Molecular FormulaC25H25F4N5O6S
Molecular Weight599.56 g/mol
Exact Mass599.15
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCc1[nH]cnc1C(=O)NC[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
InChIInChI=1S/C25H25F4N5O6S/c1-14-21(32-13-31-14)22(35)30-11-17-12-34(41(37,38)18-7-4-15(26)5-8-18)19-10-16(6-9-20(19)39-17)33-23(36)40-24(2,3)25(27,28)29/h4-10,13,17H,11-12H2,1-3H3,(H,30,35)(H,31,32)(H,33,36)/t17-/m0/s1
InChIKeyZYMKNUCNSYKXTP-KRWDZBQOSA-N
XLogP4.13
TPSA142.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.56
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118180982) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is Cc1[nH]cnc1C(=O)NC[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is ZYMKNUCNSYKXTP-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H25F4N5O6S/c1-14-21(32-13-31-14)22(35)30-11-17-12-34(41(37,38)18-7-4-15(26)5-8-18)19-10-16(6-9-20(19)39-17)33-23(36)40-24(2,3)25(27,28)29/h4-10,13,17H,11-12H2,1-3H3,(H,30,35)(H,31,32)(H,33,36)/t17-/m0/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 599.56 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118180982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).