4-[(4-tert-butylcyclohexyl)-[(4-chlorophenyl)carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide

C28H34ClN7O3 — CID 11951319

IUPAC4-[(4-tert-butylcyclohexyl)-[(4-chlorophenyl)carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide
SMILESCC(C)(C)C1CCC(N(C(=O)Nc2ccc(Cl)cc2)C2CCOc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1
InChIInChI=1S/C28H34ClN7O3/c1-28(2,3)18-5-11-21(12-6-18)36(27(38)30-20-9-7-19(29)8-10-20)23-14-15-39-24-16-17(4-13-22(23)24)25(37)31-26-32-34-35-33-26/h4,7-10,13,16,18,21,23H,5-6,11-12,14-15H2,1-3H3,(H,30,38)(H2,31,32,33,34,35,37)
InChIKeyREISERGQWYIBJN-UHFFFAOYSA-N
MW552.08 g/mol
LogP6.07
Rot. Bonds5

About 4-[(4-tert-butylcyclohexyl)-[(4-chlorophenyl)carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide

4-[(4-tert-butylcyclohexyl)-[(4-chlorophenyl)carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide (PubChem CID 11951319) has the molecular formula C28H34ClN7O3 and a molecular weight of 552.08 g/mol. Its IUPAC name is 4-[(4-tert-butylcyclohexyl)-[(4-chlorophenyl)carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide.

Molecular Properties

Compound Name4-[(4-tert-butylcyclohexyl)-[(4-chlorophenyl)carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide
PubChem CID11951319
Molecular FormulaC28H34ClN7O3
Molecular Weight552.08 g/mol
Exact Mass551.24
IUPAC Name4-[(4-tert-butylcyclohexyl)-[(4-chlorophenyl)carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide
SMILESCC(C)(C)C1CCC(N(C(=O)Nc2ccc(Cl)cc2)C2CCOc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1
InChIInChI=1S/C28H34ClN7O3/c1-28(2,3)18-5-11-21(12-6-18)36(27(38)30-20-9-7-19(29)8-10-20)23-14-15-39-24-16-17(4-13-22(23)24)25(37)31-26-32-34-35-33-26/h4,7-10,13,16,18,21,23H,5-6,11-12,14-15H2,1-3H3,(H,30,38)(H2,31,32,33,34,35,37)
InChIKeyREISERGQWYIBJN-UHFFFAOYSA-N
XLogP6.07
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.08
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(7-((2H-tetrazol-5-yl)carbamoyl)-3,4-dihydro-2H-chromen-4-yl)-1-((1r,4r)-4-tert-butylcyclohexyl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 11950972
6-bromo-4-[(trans-4-tert-butylcyclohexyl)({[4-(trifluoromethoxy)phenyl]amino}carbonyl)amino]-N-1H-tetrazol-5-ylchromane-7-carboxamide
CID 11952393
4-[[[4-butoxy-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549914
4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550047
4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550048
4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550051
4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane
CID 157065269
4-[[[4-butoxy-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane
CID 158185421
4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane
CID 162155975
4-[(4-tert-butylcyclohexyl)-[(4-fluorophenyl)carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide
CID 11951317
4-[(4-tert-butylcyclohexyl)-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide
CID 11951494
4-[(4-tert-butylcyclohexyl)-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide
CID 11951496

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylcyclohexyl)-[(4-chlorophenyl)carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide?
The IUPAC name of 4-[(4-tert-butylcyclohexyl)-[(4-chlorophenyl)carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide (CID 11951319) is 4-[(4-tert-butylcyclohexyl)-[(4-chlorophenyl)carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide.
What is the SMILES notation for 4-[(4-tert-butylcyclohexyl)-[(4-chlorophenyl)carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide?
The canonical SMILES for 4-[(4-tert-butylcyclohexyl)-[(4-chlorophenyl)carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide is CC(C)(C)C1CCC(N(C(=O)Nc2ccc(Cl)cc2)C2CCOc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1.
What is the InChIKey of 4-[(4-tert-butylcyclohexyl)-[(4-chlorophenyl)carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide?
The InChIKey is REISERGQWYIBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN7O3/c1-28(2,3)18-5-11-21(12-6-18)36(27(38)30-20-9-7-19(29)8-10-20)23-14-15-39-24-16-17(4-13-22(23)24)25(37)31-26-32-34-35-33-26/h4,7-10,13,16,18,21,23H,5-6,11-12,14-15H2,1-3H3,(H,30,38)(H2,31,32,33,34,35,37).
What are the key properties of 4-[(4-tert-butylcyclohexyl)-[(4-chlorophenyl)carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide?
4-[(4-tert-butylcyclohexyl)-[(4-chlorophenyl)carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide has a molecular weight of 552.08 g/mol, XLogP of 6.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylcyclohexyl)-[(4-chlorophenyl)carbamoyl]amino]-N-(2H-tetrazol-5-yl)-3,4-dihydro-2H-chromene-7-carboxamide is sourced from PubChem (CID 11951319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).