(3R)-6-chloro-N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide

C20H20ClN5O2 — CID 99788038

IUPAC(3R)-6-chloro-N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCN(C)c1ncn(-c2cccc(NC(=O)[C@H]3COc4ccc(Cl)cc4C3)c2)n1
InChIInChI=1S/C20H20ClN5O2/c1-25(2)20-22-12-26(24-20)17-5-3-4-16(10-17)23-19(27)14-8-13-9-15(21)6-7-18(13)28-11-14/h3-7,9-10,12,14H,8,11H2,1-2H3,(H,23,27)/t14-/m1/s1
InChIKeyBVKRHDKUMBZOHX-CQSZACIVSA-N
MW397.87 g/mol
LogP3.18
Rot. Bonds4

About (3R)-6-chloro-N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide

(3R)-6-chloro-N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 99788038) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is (3R)-6-chloro-N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-6-chloro-N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID99788038
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name(3R)-6-chloro-N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCN(C)c1ncn(-c2cccc(NC(=O)[C@H]3COc4ccc(Cl)cc4C3)c2)n1
InChIInChI=1S/C20H20ClN5O2/c1-25(2)20-22-12-26(24-20)17-5-3-4-16(10-17)23-19(27)14-8-13-9-15(21)6-7-18(13)28-11-14/h3-7,9-10,12,14H,8,11H2,1-2H3,(H,23,27)/t14-/m1/s1
InChIKeyBVKRHDKUMBZOHX-CQSZACIVSA-N
XLogP3.18
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-N-[3-(2-methylpropanoylamino)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 55609725
(3S)-6-chloro-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 41492257
(3R)-6-chloro-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 41095377
6-chloro-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 55561511
6-chloro-N-[3-(pyridin-3-ylmethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 55804721
(3S)-6-chloro-N-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9091469
N-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
CID 55679062
(3S)-6-chloro-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 27698154
6-chloro-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 17463112
6-chloro-N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 55726005
6-chloro-N-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 24655378
(3R)-6-chloro-N-(2-fluorophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 9074373

Frequently Asked Questions

What is the IUPAC name of (3R)-6-chloro-N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3R)-6-chloro-N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 99788038) is (3R)-6-chloro-N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3R)-6-chloro-N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3R)-6-chloro-N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide is CN(C)c1ncn(-c2cccc(NC(=O)[C@H]3COc4ccc(Cl)cc4C3)c2)n1.
What is the InChIKey of (3R)-6-chloro-N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is BVKRHDKUMBZOHX-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-25(2)20-22-12-26(24-20)17-5-3-4-16(10-17)23-19(27)14-8-13-9-15(21)6-7-18(13)28-11-14/h3-7,9-10,12,14H,8,11H2,1-2H3,(H,23,27)/t14-/m1/s1.
What are the key properties of (3R)-6-chloro-N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
(3R)-6-chloro-N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 397.87 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-chloro-N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 99788038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).