CID 175827916

C29H34F4N4NaO7 — CID 175827916

IUPAC—
SMILESCOc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1.O.O.O.[Na]
InChIInChI=1S/C29H28F4N4O4.Na.3H2O/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2;;;;/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39);;3*1H2/t23-;;;;/m0..../s1
InChIKeyKDYSNLYELZOJSS-DOXBVADSSA-N
MW649.59 g/mol
LogP2.85
Rot. Bonds6

About CID 175827916

CID 175827916 (PubChem CID 175827916) has the molecular formula C29H34F4N4NaO7 and a molecular weight of 649.59 g/mol.

Molecular Properties

Compound NameCID 175827916
PubChem CID175827916
Molecular FormulaC29H34F4N4NaO7
Molecular Weight649.59 g/mol
Exact Mass649.23
IUPAC Name—
SMILESCOc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1.O.O.O.[Na]
InChIInChI=1S/C29H28F4N4O4.Na.3H2O/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2;;;;/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39);;3*1H2/t23-;;;;/m0..../s1
InChIKeyKDYSNLYELZOJSS-DOXBVADSSA-N
XLogP2.85
TPSA172.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.59
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4S)-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid
CID 122646419
2-[2,8-bis[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 175675545
ethane;methyl 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 145116039
2-[8-fluoro-2-[4-(3-methoxyphenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 89432830
(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;2-[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 87684629
2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 154356621
2-[(4S)-8-fluoro-2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 176755766
2-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-3-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 58824056
methyl 2-[7-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetate
CID 138744394
(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl acetate;methyl 2-[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 156594230
2-[3-(5-chloro-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid
CID 18444431
(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl] propanoate
CID 162541417

Frequently Asked Questions

What is the IUPAC name of CID 175827916?
The IUPAC name of CID 175827916 (CID 175827916) is not available.
What is the SMILES notation for CID 175827916?
The canonical SMILES for CID 175827916 is COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1.O.O.O.[Na].
What is the InChIKey of CID 175827916?
The InChIKey is KDYSNLYELZOJSS-DOXBVADSSA-N. The full InChI is InChI=1S/C29H28F4N4O4.Na.3H2O/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2;;;;/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39);;3*1H2/t23-;;;;/m0..../s1.
What are the key properties of CID 175827916?
CID 175827916 has a molecular weight of 649.59 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175827916 is sourced from PubChem (CID 175827916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).