(3S)-4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C25H23ClF3N3O4 — CID 58600890

IUPAC(3S)-4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCC(C)Oc1ccc(NC(=O)c2cccc3c2OC[C@H](CO)N3c2ncccc2Cl)cc1C(F)(F)F
InChIInChI=1S/C25H23ClF3N3O4/c1-14(2)36-21-9-8-15(11-18(21)25(27,28)29)31-24(34)17-5-3-7-20-22(17)35-13-16(12-33)32(20)23-19(26)6-4-10-30-23/h3-11,14,16,33H,12-13H2,1-2H3,(H,31,34)/t16-/m0/s1
InChIKeyMPFJYUDZSWGQBI-INIZCTEOSA-N
MW521.92 g/mol
LogP5.68
Rot. Bonds6

About (3S)-4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

(3S)-4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 58600890) has the molecular formula C25H23ClF3N3O4 and a molecular weight of 521.92 g/mol. Its IUPAC name is (3S)-4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name(3S)-4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID58600890
Molecular FormulaC25H23ClF3N3O4
Molecular Weight521.92 g/mol
Exact Mass521.13
IUPAC Name(3S)-4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCC(C)Oc1ccc(NC(=O)c2cccc3c2OC[C@H](CO)N3c2ncccc2Cl)cc1C(F)(F)F
InChIInChI=1S/C25H23ClF3N3O4/c1-14(2)36-21-9-8-15(11-18(21)25(27,28)29)31-24(34)17-5-3-7-20-22(17)35-13-16(12-33)32(20)23-19(26)6-4-10-30-23/h3-11,14,16,33H,12-13H2,1-2H3,(H,31,34)/t16-/m0/s1
InChIKeyMPFJYUDZSWGQBI-INIZCTEOSA-N
XLogP5.68
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.92
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide with MolForge

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Related Compounds

4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 67372947
4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 67374183
4-(3-chloro-2-pyridinyl)-N-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11503628
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 67372958
(3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600886
4-(3-chloro-2-pyridinyl)-N-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11583759
(3S)-N,4-bis(4-chlorophenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600882
3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 67373745
N-(3-chloro-4-propan-2-yloxyphenyl)-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 39584681
4-(2-chlorophenyl)-3-(1-hydroxyethyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600940
(3S)-5-(3-chloro-2-pyridinyl)-3-hydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide
CID 58600769
(3S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600956

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of (3S)-4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 58600890) is (3S)-4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for (3S)-4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for (3S)-4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is CC(C)Oc1ccc(NC(=O)c2cccc3c2OC[C@H](CO)N3c2ncccc2Cl)cc1C(F)(F)F.
What is the InChIKey of (3S)-4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is MPFJYUDZSWGQBI-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23ClF3N3O4/c1-14(2)36-21-9-8-15(11-18(21)25(27,28)29)31-24(34)17-5-3-7-20-22(17)35-13-16(12-33)32(20)23-19(26)6-4-10-30-23/h3-11,14,16,33H,12-13H2,1-2H3,(H,31,34)/t16-/m0/s1.
What are the key properties of (3S)-4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
(3S)-4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 521.92 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 58600890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).