(2R)-2-methyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-2,7-bis(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride

C25H33ClF6N4O4 — CID 87427944

IUPAC(2R)-2-methyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-2,7-bis(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride
SMILESCCC(=O)NCCN1C(=O)[C@](C)(C(F)(F)F)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCNC3)cc21.Cl
InChIInChI=1S/C25H32F6N4O4.ClH/c1-5-20(36)33-9-10-34-18-11-16(21(37)35(14(2)3)15-7-6-8-32-13-15)17(24(26,27)28)12-19(18)39-23(4,22(34)38)25(29,30)31;/h11-12,14-15,32H,5-10,13H2,1-4H3,(H,33,36);1H/t15-,23-;/m1./s1
InChIKeyPTVMUZFJYHGXCI-LMYBJPRNSA-N
MW603.00 g/mol
LogP4.30
Rot. Bonds7

About (2R)-2-methyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-2,7-bis(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride

(2R)-2-methyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-2,7-bis(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride (PubChem CID 87427944) has the molecular formula C25H33ClF6N4O4 and a molecular weight of 603.00 g/mol. Its IUPAC name is (2R)-2-methyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-2,7-bis(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2R)-2-methyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-2,7-bis(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride
PubChem CID87427944
Molecular FormulaC25H33ClF6N4O4
Molecular Weight603.00 g/mol
Exact Mass602.21
IUPAC Name(2R)-2-methyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-2,7-bis(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride
SMILESCCC(=O)NCCN1C(=O)[C@](C)(C(F)(F)F)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCNC3)cc21.Cl
InChIInChI=1S/C25H32F6N4O4.ClH/c1-5-20(36)33-9-10-34-18-11-16(21(37)35(14(2)3)15-7-6-8-32-13-15)17(24(26,27)28)12-19(18)39-23(4,22(34)38)25(29,30)31;/h11-12,14-15,32H,5-10,13H2,1-4H3,(H,33,36);1H/t15-,23-;/m1./s1
InChIKeyPTVMUZFJYHGXCI-LMYBJPRNSA-N
XLogP4.30
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.00
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-2,7-bis(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride?
The IUPAC name of (2R)-2-methyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-2,7-bis(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride (CID 87427944) is (2R)-2-methyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-2,7-bis(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride.
What is the SMILES notation for (2R)-2-methyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-2,7-bis(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride?
The canonical SMILES for (2R)-2-methyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-2,7-bis(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride is CCC(=O)NCCN1C(=O)[C@](C)(C(F)(F)F)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCNC3)cc21.Cl.
What is the InChIKey of (2R)-2-methyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-2,7-bis(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride?
The InChIKey is PTVMUZFJYHGXCI-LMYBJPRNSA-N. The full InChI is InChI=1S/C25H32F6N4O4.ClH/c1-5-20(36)33-9-10-34-18-11-16(21(37)35(14(2)3)15-7-6-8-32-13-15)17(24(26,27)28)12-19(18)39-23(4,22(34)38)25(29,30)31;/h11-12,14-15,32H,5-10,13H2,1-4H3,(H,33,36);1H/t15-,23-;/m1./s1.
What are the key properties of (2R)-2-methyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-2,7-bis(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride?
(2R)-2-methyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-2,7-bis(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride has a molecular weight of 603.00 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-2,7-bis(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride is sourced from PubChem (CID 87427944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).