(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-[3-chloro-1-(difluoromethyl)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C20H21ClF5N5O6S — CID 118180776

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-[3-chloro-1-(difluoromethyl)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NC[C@H]1CN(S(=O)(=O)c2cn(C(F)F)nc2Cl)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
InChIInChI=1S/C20H21ClF5N5O6S/c1-10(32)27-7-12-8-31(38(34,35)15-9-30(17(22)23)29-16(15)21)13-6-11(4-5-14(13)36-12)28-18(33)37-19(2,3)20(24,25)26/h4-6,9,12,17H,7-8H2,1-3H3,(H,27,32)(H,28,33)/t12-/m0/s1
InChIKeyUACSWAXHASNCJW-LBPRGKRZSA-N
MW589.93 g/mol
LogP3.91
Rot. Bonds7

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-[3-chloro-1-(difluoromethyl)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-[3-chloro-1-(difluoromethyl)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118180776) has the molecular formula C20H21ClF5N5O6S and a molecular weight of 589.93 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-[3-chloro-1-(difluoromethyl)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-[3-chloro-1-(difluoromethyl)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118180776
Molecular FormulaC20H21ClF5N5O6S
Molecular Weight589.93 g/mol
Exact Mass589.08
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-[3-chloro-1-(difluoromethyl)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NC[C@H]1CN(S(=O)(=O)c2cn(C(F)F)nc2Cl)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
InChIInChI=1S/C20H21ClF5N5O6S/c1-10(32)27-7-12-8-31(38(34,35)15-9-30(17(22)23)29-16(15)21)13-6-11(4-5-14(13)36-12)28-18(33)37-19(2,3)20(24,25)26/h4-6,9,12,17H,7-8H2,1-3H3,(H,27,32)(H,28,33)/t12-/m0/s1
InChIKeyUACSWAXHASNCJW-LBPRGKRZSA-N
XLogP3.91
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.93
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-[3-chloro-1-(difluoromethyl)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-[3-chloro-1-(difluoromethyl)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118180776) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-[3-chloro-1-(difluoromethyl)pyrazol-4-yl]sulfonyl-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)-2-(acetamidomethyl)-4-[3-chloro-1-(difluoromethyl)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-[3-chloro-1-(difluoromethyl)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)NC[C@H]1CN(S(=O)(=O)c2cn(C(F)F)nc2Cl)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)-2-(acetamidomethyl)-4-[3-chloro-1-(difluoromethyl)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is UACSWAXHASNCJW-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21ClF5N5O6S/c1-10(32)27-7-12-8-31(38(34,35)15-9-30(17(22)23)29-16(15)21)13-6-11(4-5-14(13)36-12)28-18(33)37-19(2,3)20(24,25)26/h4-6,9,12,17H,7-8H2,1-3H3,(H,27,32)(H,28,33)/t12-/m0/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-[3-chloro-1-(difluoromethyl)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-[3-chloro-1-(difluoromethyl)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 589.93 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-[3-chloro-1-(difluoromethyl)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118180776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).