N-[[4-chloro-3-[[9-chloro-5-methyl-8-[4-(trifluoromethyl)piperidin-1-yl]-3,5-diazatricyclo[6.1.1.02,6]deca-1,3,6-trien-4-yl]amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C27H27Cl2F6N5O — CID 89284750

IUPACN-[[4-chloro-3-[[9-chloro-5-methyl-8-[4-(trifluoromethyl)piperidin-1-yl]-3,5-diazatricyclo[6.1.1.02,6]deca-1,3,6-trien-4-yl]amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCn1c(Nc2cc(CNC(=O)C3(C(F)(F)F)CC3)ccc2Cl)nc2c1=CC1(N3CCC(C(F)(F)F)CC3)CC=2C1Cl
InChIInChI=1S/C27H27Cl2F6N5O/c1-39-19-12-25(40-8-4-15(5-9-40)26(30,31)32)11-16(21(25)29)20(19)38-23(39)37-18-10-14(2-3-17(18)28)13-36-22(41)24(6-7-24)27(33,34)35/h2-3,10,12,15,21H,4-9,11,13H2,1H3,(H,36,41)(H,37,38)
InChIKeyHHNMTPFPDFXIAJ-UHFFFAOYSA-N
MW622.44 g/mol
LogP4.74
Rot. Bonds6

About N-[[4-chloro-3-[[9-chloro-5-methyl-8-[4-(trifluoromethyl)piperidin-1-yl]-3,5-diazatricyclo[6.1.1.02,6]deca-1,3,6-trien-4-yl]amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[[4-chloro-3-[[9-chloro-5-methyl-8-[4-(trifluoromethyl)piperidin-1-yl]-3,5-diazatricyclo[6.1.1.02,6]deca-1,3,6-trien-4-yl]amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 89284750) has the molecular formula C27H27Cl2F6N5O and a molecular weight of 622.44 g/mol. Its IUPAC name is N-[[4-chloro-3-[[9-chloro-5-methyl-8-[4-(trifluoromethyl)piperidin-1-yl]-3,5-diazatricyclo[6.1.1.02,6]deca-1,3,6-trien-4-yl]amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[[9-chloro-5-methyl-8-[4-(trifluoromethyl)piperidin-1-yl]-3,5-diazatricyclo[6.1.1.02,6]deca-1,3,6-trien-4-yl]amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID89284750
Molecular FormulaC27H27Cl2F6N5O
Molecular Weight622.44 g/mol
Exact Mass621.15
IUPAC NameN-[[4-chloro-3-[[9-chloro-5-methyl-8-[4-(trifluoromethyl)piperidin-1-yl]-3,5-diazatricyclo[6.1.1.02,6]deca-1,3,6-trien-4-yl]amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCn1c(Nc2cc(CNC(=O)C3(C(F)(F)F)CC3)ccc2Cl)nc2c1=CC1(N3CCC(C(F)(F)F)CC3)CC=2C1Cl
InChIInChI=1S/C27H27Cl2F6N5O/c1-39-19-12-25(40-8-4-15(5-9-40)26(30,31)32)11-16(21(25)29)20(19)38-23(39)37-18-10-14(2-3-17(18)28)13-36-22(41)24(6-7-24)27(33,34)35/h2-3,10,12,15,21H,4-9,11,13H2,1H3,(H,36,41)(H,37,38)
InChIKeyHHNMTPFPDFXIAJ-UHFFFAOYSA-N
XLogP4.74
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.44
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[[4-chloro-3-[[9-chloro-5-methyl-8-[4-(trifluoromethyl)piperidin-1-yl]-3,5-diazatricyclo[6.1.1.02,6]deca-1,3,6-trien-4-yl]amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[[9-chloro-5-methyl-8-[4-(trifluoromethyl)piperidin-1-yl]-3,5-diazatricyclo[6.1.1.02,6]deca-1,3,6-trien-4-yl]amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[[4-chloro-3-[[9-chloro-5-methyl-8-[4-(trifluoromethyl)piperidin-1-yl]-3,5-diazatricyclo[6.1.1.02,6]deca-1,3,6-trien-4-yl]amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 89284750) is N-[[4-chloro-3-[[9-chloro-5-methyl-8-[4-(trifluoromethyl)piperidin-1-yl]-3,5-diazatricyclo[6.1.1.02,6]deca-1,3,6-trien-4-yl]amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[4-chloro-3-[[9-chloro-5-methyl-8-[4-(trifluoromethyl)piperidin-1-yl]-3,5-diazatricyclo[6.1.1.02,6]deca-1,3,6-trien-4-yl]amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[[4-chloro-3-[[9-chloro-5-methyl-8-[4-(trifluoromethyl)piperidin-1-yl]-3,5-diazatricyclo[6.1.1.02,6]deca-1,3,6-trien-4-yl]amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is Cn1c(Nc2cc(CNC(=O)C3(C(F)(F)F)CC3)ccc2Cl)nc2c1=CC1(N3CCC(C(F)(F)F)CC3)CC=2C1Cl.
What is the InChIKey of N-[[4-chloro-3-[[9-chloro-5-methyl-8-[4-(trifluoromethyl)piperidin-1-yl]-3,5-diazatricyclo[6.1.1.02,6]deca-1,3,6-trien-4-yl]amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is HHNMTPFPDFXIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2F6N5O/c1-39-19-12-25(40-8-4-15(5-9-40)26(30,31)32)11-16(21(25)29)20(19)38-23(39)37-18-10-14(2-3-17(18)28)13-36-22(41)24(6-7-24)27(33,34)35/h2-3,10,12,15,21H,4-9,11,13H2,1H3,(H,36,41)(H,37,38).
What are the key properties of N-[[4-chloro-3-[[9-chloro-5-methyl-8-[4-(trifluoromethyl)piperidin-1-yl]-3,5-diazatricyclo[6.1.1.02,6]deca-1,3,6-trien-4-yl]amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[[4-chloro-3-[[9-chloro-5-methyl-8-[4-(trifluoromethyl)piperidin-1-yl]-3,5-diazatricyclo[6.1.1.02,6]deca-1,3,6-trien-4-yl]amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 622.44 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[[9-chloro-5-methyl-8-[4-(trifluoromethyl)piperidin-1-yl]-3,5-diazatricyclo[6.1.1.02,6]deca-1,3,6-trien-4-yl]amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 89284750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).