N-[(4R)-7-[(tert-butylamino)methyl]-6-chloro-3,4-dihydro-2H-chromen-4-yl]-2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetamide

C27H32ClF3N4O5S — CID 59747936

IUPACN-[(4R)-7-[(tert-butylamino)methyl]-6-chloro-3,4-dihydro-2H-chromen-4-yl]-2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetamide
SMILESCC(C)(C)NCc1cc2c(cc1Cl)[C@H](NC(=O)CC1C(=O)NCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1)CCO2
InChIInChI=1S/C27H32ClF3N4O5S/c1-26(2,3)33-15-16-11-23-19(13-20(16)28)21(7-10-40-23)34-24(36)14-22-25(37)32-8-9-35(22)41(38,39)18-6-4-5-17(12-18)27(29,30)31/h4-6,11-13,21-22,33H,7-10,14-15H2,1-3H3,(H,32,37)(H,34,36)/t21-,22?/m1/s1
InChIKeyCDPSMPPPSCCRKK-ZMFCMNQTSA-N
MW617.09 g/mol
LogP3.77
Rot. Bonds7

About N-[(4R)-7-[(tert-butylamino)methyl]-6-chloro-3,4-dihydro-2H-chromen-4-yl]-2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetamide

N-[(4R)-7-[(tert-butylamino)methyl]-6-chloro-3,4-dihydro-2H-chromen-4-yl]-2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetamide (PubChem CID 59747936) has the molecular formula C27H32ClF3N4O5S and a molecular weight of 617.09 g/mol. Its IUPAC name is N-[(4R)-7-[(tert-butylamino)methyl]-6-chloro-3,4-dihydro-2H-chromen-4-yl]-2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(4R)-7-[(tert-butylamino)methyl]-6-chloro-3,4-dihydro-2H-chromen-4-yl]-2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetamide
PubChem CID59747936
Molecular FormulaC27H32ClF3N4O5S
Molecular Weight617.09 g/mol
Exact Mass616.17
IUPAC NameN-[(4R)-7-[(tert-butylamino)methyl]-6-chloro-3,4-dihydro-2H-chromen-4-yl]-2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetamide
SMILESCC(C)(C)NCc1cc2c(cc1Cl)[C@H](NC(=O)CC1C(=O)NCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1)CCO2
InChIInChI=1S/C27H32ClF3N4O5S/c1-26(2,3)33-15-16-11-23-19(13-20(16)28)21(7-10-40-23)34-24(36)14-22-25(37)32-8-9-35(22)41(38,39)18-6-4-5-17(12-18)27(29,30)31/h4-6,11-13,21-22,33H,7-10,14-15H2,1-3H3,(H,32,37)(H,34,36)/t21-,22?/m1/s1
InChIKeyCDPSMPPPSCCRKK-ZMFCMNQTSA-N
XLogP3.77
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.09
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-7-[(tert-butylamino)methyl]-6-chloro-3,4-dihydro-2H-chromen-4-yl]-2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetamide?
The IUPAC name of N-[(4R)-7-[(tert-butylamino)methyl]-6-chloro-3,4-dihydro-2H-chromen-4-yl]-2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetamide (CID 59747936) is N-[(4R)-7-[(tert-butylamino)methyl]-6-chloro-3,4-dihydro-2H-chromen-4-yl]-2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetamide.
What is the SMILES notation for N-[(4R)-7-[(tert-butylamino)methyl]-6-chloro-3,4-dihydro-2H-chromen-4-yl]-2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetamide?
The canonical SMILES for N-[(4R)-7-[(tert-butylamino)methyl]-6-chloro-3,4-dihydro-2H-chromen-4-yl]-2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetamide is CC(C)(C)NCc1cc2c(cc1Cl)[C@H](NC(=O)CC1C(=O)NCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1)CCO2.
What is the InChIKey of N-[(4R)-7-[(tert-butylamino)methyl]-6-chloro-3,4-dihydro-2H-chromen-4-yl]-2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetamide?
The InChIKey is CDPSMPPPSCCRKK-ZMFCMNQTSA-N. The full InChI is InChI=1S/C27H32ClF3N4O5S/c1-26(2,3)33-15-16-11-23-19(13-20(16)28)21(7-10-40-23)34-24(36)14-22-25(37)32-8-9-35(22)41(38,39)18-6-4-5-17(12-18)27(29,30)31/h4-6,11-13,21-22,33H,7-10,14-15H2,1-3H3,(H,32,37)(H,34,36)/t21-,22?/m1/s1.
What are the key properties of N-[(4R)-7-[(tert-butylamino)methyl]-6-chloro-3,4-dihydro-2H-chromen-4-yl]-2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetamide?
N-[(4R)-7-[(tert-butylamino)methyl]-6-chloro-3,4-dihydro-2H-chromen-4-yl]-2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetamide has a molecular weight of 617.09 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-7-[(tert-butylamino)methyl]-6-chloro-3,4-dihydro-2H-chromen-4-yl]-2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetamide is sourced from PubChem (CID 59747936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).